BaGaSiH

弹性数据 ELA

MP-ID: mp-1008506 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

BaGaSiH

MP-ID

mp-1008506

Elements

Sites

Density

4.6835

g/cm³

Volume

83.73

Å³

Cell a

4.2772

Cell b

4.2772

Cell c

5.2847

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.78	5.2847	3.2	(0,0,0,1)
24.03	3.7041	28.1	(1,0,-1,0)
29.45	3.0332	100.0	(1,0,-1,1)
29.45	3.0332	50.0	(1,-1,0,1)
33.93	2.6424	24.2	(0,0,0,2)
42.00	2.1511	17.7	(1,0,-1,2)
42.26	2.1386	44.2	(2,-1,-1,0)
45.77	1.9824	1.1	(2,-1,-1,1)
49.20	1.8521	4.1	(2,0,-2,0)
52.34	1.7478	29.4	(2,0,-2,1)
55.26	1.6623	11.7	(1,1,-2,2)
55.26	1.6623	23.4	(2,-1,-1,2)
57.97	1.5908	20.7	(1,0,-1,3)
61.10	1.5166	5.8	(2,0,-2,2)
66.82	1.4000	3.4	(3,-1,-2,0)
69.08	1.3597	1.2	(2,-1,-1,3)
69.45	1.3533	25.2	(3,-1,-2,1)
71.40	1.3212	1.9	(0,0,0,4)
74.31	1.2764	10.0	(2,0,-2,3)
76.56	1.2444	5.0	(1,0,-1,4)
77.10	1.2371	6.0	(3,-1,-2,2)
77.27	1.2347	4.9	(3,0,-3,0)
77.27	1.2347	2.5	(3,-3,0,0)
86.61	1.1240	7.1	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.45491

eV/atom

Energy/atom

-3.89679

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0298

eV/atom

Volume/atom

20.93

Å³

c/a Ratio

1.2356

Electronic Properties

Metallic

Non-metal

Band Gap

0.536

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

48.357

GPa

G_VRH

37.370

GPa

Young's Modulus E

89.146

GPa

Poisson Ratio ν

0.193

Pugh Ratio K/G

1.294

Vickers Hardness Est.

9.302

GPa

Ductility

Ductile

Anisotropy

0.907

Lame λ

23.444

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.250

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9070

Homogeneous Poisson ν

0.1930

Debye Temperature

451.5

Sound Velocity

3,116.1

m/s

Homogeneity

0.1930

Related Tasks

Related computation task IDs (7)

aaacirhz aaadjpsx aaadumik aaaeoihs aaafsjda aaagbmuq aaagjrld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008506

Reference Citation

The crystal structure and related material properties of BaGaSiH were obtained from the Materials Project database (MP-ID: mp-1008506, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_BaGaSiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27714781
_cell_length_b   4.27714781
_cell_length_c   5.28469880
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999640
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaSiH
_chemical_formula_sum   'Ba1 Ga1 Si1 H1'
_cell_volume   83.72581902
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.00000000  -0.00000000  0.00094534  1.0
  Ga  Ga1  1  0.66666700  0.33333300  0.54272342  1.0
  Si  Si2  1  0.33333300  0.66666700  0.45864049  1.0
  H  H3  1  0.66666700  0.33333300  0.87139075  1.0

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